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BioLiP

PDB CCD ID: 5WH
Number of entries in BioLiP: 1
Chemical formula: C29 H27 F4 N7 O2
InChI: InChI=1S/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1CCC(CN1C(=O)C2CC2)c3nc(c4n3ccnc4N)c5ccc(cc5F)C(=O)Nc6cc(ccn6)C(F)(F)F
CACTVS 3.385C[CH]1CC[CH](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N
OpenEye OEToolkits 2.0.4C[C@H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4n3ccnc4N)c5ccc(cc5F)C(=O)Nc6cc(ccn6)C(F)(F)F
CACTVS 3.385C[C@H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N
Name:4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
ChEMBL: CHEMBL4103954
ZINC: ZINC000208755098
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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